(4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine

C26H26ClFN2OS — CID 68905472

IUPAC(4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine
SMILESCc1ccc([C@@H](C#CC(N)c2nc(-c3ccccc3OCCl)c(C)s2)CC2CC2)cc1F
InChIInChI=1S/C26H26ClFN2OS/c1-16-7-10-20(14-22(16)28)19(13-18-8-9-18)11-12-23(29)26-30-25(17(2)32-26)21-5-3-4-6-24(21)31-15-27/h3-7,10,14,18-19,23H,8-9,13,15,29H2,1-2H3/t19-,23?/m0/s1
InChIKeyFMESPBNBMLKMCC-HSTJUUNISA-N
MW469.03 g/mol
LogP6.73
Rot. Bonds7

About (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine

(4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine (PubChem CID 68905472) has the molecular formula C26H26ClFN2OS and a molecular weight of 469.03 g/mol. Its IUPAC name is (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine.

Molecular Properties

Compound Name(4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine
PubChem CID68905472
Molecular FormulaC26H26ClFN2OS
Molecular Weight469.03 g/mol
Exact Mass468.14
IUPAC Name(4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine
SMILESCc1ccc([C@@H](C#CC(N)c2nc(-c3ccccc3OCCl)c(C)s2)CC2CC2)cc1F
InChIInChI=1S/C26H26ClFN2OS/c1-16-7-10-20(14-22(16)28)19(13-18-8-9-18)11-12-23(29)26-30-25(17(2)32-26)21-5-3-4-6-24(21)31-15-27/h3-7,10,14,18-19,23H,8-9,13,15,29H2,1-2H3/t19-,23?/m0/s1
InChIKeyFMESPBNBMLKMCC-HSTJUUNISA-N
XLogP6.73
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine?
The IUPAC name of (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine (CID 68905472) is (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine.
What is the SMILES notation for (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine?
The canonical SMILES for (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine is Cc1ccc([C@@H](C#CC(N)c2nc(-c3ccccc3OCCl)c(C)s2)CC2CC2)cc1F.
What is the InChIKey of (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine?
The InChIKey is FMESPBNBMLKMCC-HSTJUUNISA-N. The full InChI is InChI=1S/C26H26ClFN2OS/c1-16-7-10-20(14-22(16)28)19(13-18-8-9-18)11-12-23(29)26-30-25(17(2)32-26)21-5-3-4-6-24(21)31-15-27/h3-7,10,14,18-19,23H,8-9,13,15,29H2,1-2H3/t19-,23?/m0/s1.
What are the key properties of (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine?
(4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine has a molecular weight of 469.03 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-[2-(chloromethoxy)phenyl]-5-methyl-1,3-thiazol-2-yl]-5-cyclopropyl-4-(3-fluoro-4-methylphenyl)pent-2-yn-1-amine is sourced from PubChem (CID 68905472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).